4'-[(2R)-2-(methoxymethyl)-4-tritylpiperazin-1-yl]-2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]

C50H52N4O2S — CID 172686845

About 4'-[(2R)-2-(methoxymethyl)-4-tritylpiperazin-1-yl]-2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]

4'-[(2R)-2-(methoxymethyl)-4-tritylpiperazin-1-yl]-2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline] (PubChem CID 172686845) has the molecular formula C50H52N4O2S and a molecular weight of 773.06 g/mol. Its IUPAC name is 4'-[(2R)-2-(methoxymethyl)-4-tritylpiperazin-1-yl]-2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline].

Molecular Properties

• Compound Name: 4'-[(2R)-2-(methoxymethyl)-4-tritylpiperazin-1-yl]-2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]
• PubChem CID: 172686845
• Molecular Formula: C50H52N4O2S
• Molecular Weight: 773.06 g/mol
• Exact Mass: 772.38
• IUPAC Name: 4'-[(2R)-2-(methoxymethyl)-4-tritylpiperazin-1-yl]-2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]
• SMILES: COC[C@H]1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CCN1c1nc(SC)nc2c1CCC1(CCCc3ccc(OCc4ccccc4)cc31)C2
• InChI: InChI=1S/C50H52N4O2S/c1-55-36-42-34-53(50(39-19-9-4-10-20-39,40-21-11-5-12-22-40)41-23-13-6-14-24-41)30-31-54(42)47-44-27-29-49(33-46(44)51-48(52-47)57-2)28-15-18-38-25-26-43(32-45(38)49)56-35-37-16-7-3-8-17-37/h3-14,16-17,19-26,32,42H,15,18,27-31,33-36H2,1-2H3/t42-,49?/m1/s1
• InChIKey: BDNLACQVGGHSNC-HABBFAKPSA-N
• XLogP: 9.67
• TPSA: 50.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.06
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4'-[(2R)-2-(methoxymethyl)-4-tritylpiperazin-1-yl]-2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]?

The IUPAC name of 4'-[(2R)-2-(methoxymethyl)-4-tritylpiperazin-1-yl]-2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline] (CID 172686845) is 4'-[(2R)-2-(methoxymethyl)-4-tritylpiperazin-1-yl]-2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline].

What is the SMILES notation for 4'-[(2R)-2-(methoxymethyl)-4-tritylpiperazin-1-yl]-2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]?

The canonical SMILES for 4'-[(2R)-2-(methoxymethyl)-4-tritylpiperazin-1-yl]-2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline] is COC[C@H]1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CCN1c1nc(SC)nc2c1CCC1(CCCc3ccc(OCc4ccccc4)cc31)C2.

What is the InChIKey of 4'-[(2R)-2-(methoxymethyl)-4-tritylpiperazin-1-yl]-2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]?

The InChIKey is BDNLACQVGGHSNC-HABBFAKPSA-N. The full InChI is InChI=1S/C50H52N4O2S/c1-55-36-42-34-53(50(39-19-9-4-10-20-39,40-21-11-5-12-22-40)41-23-13-6-14-24-41)30-31-54(42)47-44-27-29-49(33-46(44)51-48(52-47)57-2)28-15-18-38-25-26-43(32-45(38)49)56-35-37-16-7-3-8-17-37/h3-14,16-17,19-26,32,42H,15,18,27-31,33-36H2,1-2H3/t42-,49?/m1/s1.

What are the key properties of 4'-[(2R)-2-(methoxymethyl)-4-tritylpiperazin-1-yl]-2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]?

4'-[(2R)-2-(methoxymethyl)-4-tritylpiperazin-1-yl]-2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline] has a molecular weight of 773.06 g/mol, XLogP of 9.67, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-[(2R)-2-(methoxymethyl)-4-tritylpiperazin-1-yl]-2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline] is sourced from PubChem (CID 172686845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).